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CHEMDIV-ZINC06867159

 MMsINC code: MMs01048828
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H27N3O2S/c1-17-8-7-10-20(18(17)2)25-23(28)16-30-22-14-27(21-11-4-3-9-19(21)22)15-24(29)26-12-5-6-13-26/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.83997  SlogP: 4.87774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239493  Sterimol/B1: 3.08919  Sterimol/B2: 3.63632  Sterimol/B3: 3.79286
  Sterimol/B4: 9.69335  Sterimol/L: 20.0001 
 
 Surface and Volume Properties
  Accessible surface: 734.719  Positive charged surface: 471.164  Negative charged surface: 258.305  Volume: 413.75
  Hydrophobic surface: 636.683  Hydrophilic surface: 98.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.